3-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]oxy-9-phenyl-2H-carbazol-2-ide;platinum(4+)

C36H29N3OPt — CID 155620232

About 3-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]oxy-9-phenyl-2H-carbazol-2-ide;platinum(4+)

3-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]oxy-9-phenyl-2H-carbazol-2-ide;platinum(4+) (PubChem CID 155620232) has the molecular formula C36H29N3OPt and a molecular weight of 714.73 g/mol. Its IUPAC name is 3-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]oxy-9-phenyl-2H-carbazol-2-ide;platinum(4+).

Molecular Properties

• Compound Name: 3-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]oxy-9-phenyl-2H-carbazol-2-ide;platinum(4+)
• PubChem CID: 155620232
• Molecular Formula: C36H29N3OPt
• Molecular Weight: 714.73 g/mol
• Exact Mass: 714.20
• IUPAC Name: 3-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]oxy-9-phenyl-2H-carbazol-2-ide;platinum(4+)
• SMILES: CN1[CH-]N(c2[c-]c(Oc3[c-]cc4c(c3)c3ccccc3n4-c3[c-]cccc3)cc(C(C)(C)C)c2)c2ccccc21.[Pt+4]
• InChI: InChI=1S/C36H29N3O.Pt/c1-36(2,3)25-20-27(38-24-37(4)34-16-10-11-17-35(34)38)22-29(21-25)40-28-18-19-33-31(23-28)30-14-8-9-15-32(30)39(33)26-12-6-5-7-13-26;/h5-12,14-17,19-21,23-24H,1-4H3;/q-4;+4
• InChIKey: SPQBJWDOEQSOBQ-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 20.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.73
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]oxy-9-phenyl-2H-carbazol-2-ide;platinum(4+)?

The IUPAC name of 3-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]oxy-9-phenyl-2H-carbazol-2-ide;platinum(4+) (CID 155620232) is 3-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]oxy-9-phenyl-2H-carbazol-2-ide;platinum(4+).

What is the SMILES notation for 3-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]oxy-9-phenyl-2H-carbazol-2-ide;platinum(4+)?

The canonical SMILES for 3-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]oxy-9-phenyl-2H-carbazol-2-ide;platinum(4+) is CN1[CH-]N(c2[c-]c(Oc3[c-]cc4c(c3)c3ccccc3n4-c3[c-]cccc3)cc(C(C)(C)C)c2)c2ccccc21.[Pt+4].

What is the InChIKey of 3-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]oxy-9-phenyl-2H-carbazol-2-ide;platinum(4+)?

The InChIKey is SPQBJWDOEQSOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N3O.Pt/c1-36(2,3)25-20-27(38-24-37(4)34-16-10-11-17-35(34)38)22-29(21-25)40-28-18-19-33-31(23-28)30-14-8-9-15-32(30)39(33)26-12-6-5-7-13-26;/h5-12,14-17,19-21,23-24H,1-4H3;/q-4;+4.

What are the key properties of 3-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]oxy-9-phenyl-2H-carbazol-2-ide;platinum(4+)?

3-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]oxy-9-phenyl-2H-carbazol-2-ide;platinum(4+) has a molecular weight of 714.73 g/mol, XLogP of 8.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]oxy-9-phenyl-2H-carbazol-2-ide;platinum(4+) is sourced from PubChem (CID 155620232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).